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88050-79-7 | 8H-Cyclohepta[b]thiophen-8-one, 4-(1-methylethyl)-
CAS No: 88050-79-7 Catalog No: AG004M1E MDL No:
Product Description
Catalog Number:
AG004M1E
Chemical Name:
8H-Cyclohepta[b]thiophen-8-one, 4-(1-methylethyl)-
CAS Number:
88050-79-7
Molecular Formula:
C12H12OS
Molecular Weight:
204.2881
IUPAC Name:
4-propan-2-ylcyclohepta[b]thiophen-8-one
InChI:
InChI=1S/C12H12OS/c1-8(2)9-4-3-5-11(13)12-10(9)6-7-14-12/h3-8H,1-2H3
InChI Key:
NAIATPABTJJILS-UHFFFAOYSA-N
SMILES:
CC(c1cccc(=O)c2c1ccs2)C
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.061g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.287g/mol
Monoisotopic Mass:
204.061g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
45.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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